2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid

C34H26N4O6S2 — CID 10100761

IUPAC2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
SMILESCn1c(SSc2c(C(=O)Nc3ccccc3C(=O)O)c3ccccc3n2C)c(C(=O)Nc2ccccc2C(=O)O)c2ccccc21
InChIInChI=1S/C34H26N4O6S2/c1-37-25-17-9-5-13-21(25)27(29(39)35-23-15-7-3-11-19(23)33(41)42)31(37)45-46-32-28(22-14-6-10-18-26(22)38(32)2)30(40)36-24-16-8-4-12-20(24)34(43)44/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44)
InChIKeyGPQUWHBSXHDEEV-UHFFFAOYSA-N
MW650.74 g/mol
LogP7.37
Rot. Bonds9

About 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid

2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid (PubChem CID 10100761) has the molecular formula C34H26N4O6S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
PubChem CID10100761
Molecular FormulaC34H26N4O6S2
Molecular Weight650.74 g/mol
Exact Mass650.13
IUPAC Name2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
SMILESCn1c(SSc2c(C(=O)Nc3ccccc3C(=O)O)c3ccccc3n2C)c(C(=O)Nc2ccccc2C(=O)O)c2ccccc21
InChIInChI=1S/C34H26N4O6S2/c1-37-25-17-9-5-13-21(25)27(29(39)35-23-15-7-3-11-19(23)33(41)42)31(37)45-46-32-28(22-14-6-10-18-26(22)38(32)2)30(40)36-24-16-8-4-12-20(24)34(43)44/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44)
InChIKeyGPQUWHBSXHDEEV-UHFFFAOYSA-N
XLogP7.37
TPSA142.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid (CID 10100761) is 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid is Cn1c(SSc2c(C(=O)Nc3ccccc3C(=O)O)c3ccccc3n2C)c(C(=O)Nc2ccccc2C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The InChIKey is GPQUWHBSXHDEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O6S2/c1-37-25-17-9-5-13-21(25)27(29(39)35-23-15-7-3-11-19(23)33(41)42)31(37)45-46-32-28(22-14-6-10-18-26(22)38(32)2)30(40)36-24-16-8-4-12-20(24)34(43)44/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44).
What are the key properties of 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid has a molecular weight of 650.74 g/mol, XLogP of 7.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[(2-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10100761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).